2-[(dimethylamino)methyl]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 488272
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1cccnc1n1cncc1)C
• InChI: InChI=1S/C16H18N6OS/c1-21(2)9-14-20-13(10-24-14)16(23)19-8-12-4-3-5-18-15(12)22-7-6-17-11-22/h3-7,10-11H,8-9H2,1-2H3,(H,19,23)
• InChIKey: VQAJTAKDJFRZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.192062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26484185
• LogD (pH = 7.4): 0.9202766
• Log P: 0.9711912
• 摩尔折射率: 103.4568 cm^3
• 极化性: 34.98365 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6